4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide

C16H20N4O3 — CID 12004778

IUPAC4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H20N4O3/c1-12-11-15(20(22)23)18-19(12)10-6-9-16(21)17-13(2)14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,21)
InChIKeyVBOQJDGMDZVLGP-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.76
Rot. Bonds7

About 4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide

4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide (PubChem CID 12004778) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
PubChem CID12004778
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1
InChIInChI=1S/C16H20N4O3/c1-12-11-15(20(22)23)18-19(12)10-6-9-16(21)17-13(2)14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,21)
InChIKeyVBOQJDGMDZVLGP-UHFFFAOYSA-N
XLogP2.76
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 100648201
3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-N-(1-phenylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 17082886
4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]-N-(1-phenylethyl)butanamide
CID 16885773
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
4-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 46506012
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 749103
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 2238745
2-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283262
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide?
The IUPAC name of 4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide (CID 12004778) is 4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide?
The canonical SMILES for 4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide is Cc1cc([N+](=O)[O-])nn1CCCC(=O)NC(C)c1ccccc1.
What is the InChIKey of 4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide?
The InChIKey is VBOQJDGMDZVLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-12-11-15(20(22)23)18-19(12)10-6-9-16(21)17-13(2)14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,21).
What are the key properties of 4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide?
4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide has a molecular weight of 316.36 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-3-nitropyrazol-1-yl)-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 12004778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).